7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one

C26H31N3O2S — CID 24968725

IUPAC7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCOc1ccc2c(c1)NC(=O)CC2)CN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H31N3O2S/c1-19(9-15-31-21-7-5-20-6-8-26(30)27-23(20)17-21)18-28-11-13-29(14-12-28)24-3-2-4-25-22(24)10-16-32-25/h2-5,7,10,16-17,19H,6,8-9,11-15,18H2,1H3,(H,27,30)
InChIKeyMAKRXTXQAUBBSF-UHFFFAOYSA-N
MW449.62 g/mol
LogP5.01
Rot. Bonds7

About 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 24968725) has the molecular formula C26H31N3O2S and a molecular weight of 449.62 g/mol. Its IUPAC name is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID24968725
Molecular FormulaC26H31N3O2S
Molecular Weight449.62 g/mol
Exact Mass449.21
IUPAC Name7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESCC(CCOc1ccc2c(c1)NC(=O)CC2)CN1CCN(c2cccc3sccc23)CC1
InChIInChI=1S/C26H31N3O2S/c1-19(9-15-31-21-7-5-20-6-8-26(30)27-23(20)17-21)18-28-11-13-29(14-12-28)24-3-2-4-25-22(24)10-16-32-25/h2-5,7,10,16-17,19H,6,8-9,11-15,18H2,1H3,(H,27,30)
InChIKeyMAKRXTXQAUBBSF-UHFFFAOYSA-N
XLogP5.01
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.62
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one with MolForge

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Related Compounds

Brexpiprazole
CID 11978813
7-[3-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)propoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978936
N-[1-[(4-piperidin-4-yloxyphenyl)methyl]-3,4-dihydro-2H-quinolin-8-yl]-1-benzothiophene-2-carboxamide
CID 155681504
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-2-methyl-3,4-dihydro-2H-isoquinolin-1-one
CID 11978937
7-[4-[[2-(2-methylsulfanylphenyl)cyclopropyl]methylamino]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 164615867
7-[4-(4-benzo[b]thiophen-4-yl-piperazin-1-yl)butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11857245
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11978815
7-[(E)-4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]but-2-enoxy]-3,4-dihydro-1H-quinolin-2-one
CID 24968726
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]butoxy]-4-methyl-3,4-dihydro-1H-quinolin-2-one
CID 66885300
7-[4-[4-(1-benzothiophen-4-yl)-2-methylpiperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 122172690
1-[7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 122172694
7-[3-[4-(1-benzothiophen-4-yl)piperazin-1-yl]propoxy]-6-(hydroxymethyl)-3,4-dihydro-1H-quinolin-2-one
CID 122172706

Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one (CID 24968725) is 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one is CC(CCOc1ccc2c(c1)NC(=O)CC2)CN1CCN(c2cccc3sccc23)CC1.
What is the InChIKey of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is MAKRXTXQAUBBSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2S/c1-19(9-15-31-21-7-5-20-6-8-26(30)27-23(20)17-21)18-28-11-13-29(14-12-28)24-3-2-4-25-22(24)10-16-32-25/h2-5,7,10,16-17,19H,6,8-9,11-15,18H2,1H3,(H,27,30).
What are the key properties of 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 449.62 g/mol, XLogP of 5.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(1-benzothiophen-4-yl)piperazin-1-yl]-3-methylbutoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 24968725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).